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CHEMDIV-ZINC05140062

 MMsINC code: MMs00991421
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1ccccc1CC(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
InChI:   InChI=1/C22H23N3O3/c1-28-19-8-5-4-7-15(19)13-21(26)23-16-10-11-18-17(14-16)22(27)25-12-6-2-3-9-20(25)24-18/h4-5,7-8,10-11,14H,2-3,6,9,12-13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.80337  SlogP: 3.93617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620037  Sterimol/B1: 2.11898  Sterimol/B2: 2.404  Sterimol/B3: 6.1908
  Sterimol/B4: 8.33866  Sterimol/L: 17.2906 
 
 Surface and Volume Properties
  Accessible surface: 651.681  Positive charged surface: 457.908  Negative charged surface: 193.772  Volume: 361.5
  Hydrophobic surface: 563.058  Hydrophilic surface: 88.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.